(4-Benzylmorpholin-2-yl)methanamine

Introduction

CAS No. :	110859-47-7	MDL No. :	MFCD02682010
Formula :	C12H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKZVBXBEDDAEFE-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	2776360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.93
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.97 mg/ml ; 0.029 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	26.7 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.32 mg/ml ; 0.00155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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